MMsINC Database Search


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MMsINC code: MMs02826754

Type: Ionized
Formula: C₁₄H₁₈N₃O₂+

SMILES:

O=[N+]([O-])c1cc2[nH]cc(c2cc1)C[NH+]1CCCCC1

InChI:

InChI=1/C14H17N3O2/c18-17(19)12-4-5-13-11(9-15-14(13)8-12)10-16-6-2-1-3-7-16/h4-5,8-9,15H,1-3,6-7,10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9033 kcal/mol

Physical Properties
Molecular Weight: 260.317 g/mol	logS: -3.06622	SlogP: 1.9113	Reactive groups: 0

Topological Properties
Globularity: 0.100733	Sterimol/B1: 2.57314	Sterimol/B2: 2.78716	Sterimol/B3: 4.35246
Sterimol/B4: 5.91693	Sterimol/L: 15.0869

Surface and Volume Properties
Accessible surface: 486.232	Positive charged surface: 307.045	Negative charged surface: 175.758	Volume: 252.75
Hydrophobic surface: 341.958	Hydrophilic surface: 144.274

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02826753
PUBCHEM-ZINC01852915